data_A1AYT
# 
_chem_comp.id                                    A1AYT 
_chem_comp.name                                  "2,3-dimethylpyrido[2,3-b]pyrazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        159.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7HC3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AYT C1  C1 C 0 1 N N N N N N -28.798 -15.977 -25.836 2.963  1.442  -0.004 C1  A1AYT 1  
A1AYT C2  C2 C 0 1 Y N N N N N -28.652 -14.606 -25.247 1.651  0.701  -0.002 C2  A1AYT 2  
A1AYT C3  C3 C 0 1 Y N N N N N -29.616 -12.680 -24.424 -0.640 0.716  0.004  C3  A1AYT 3  
A1AYT C4  C4 C 0 1 Y N N N N N -30.752 -11.909 -24.099 -1.868 1.406  0.003  C4  A1AYT 4  
A1AYT C5  C5 C 0 1 Y N N N N N -30.560 -10.671 -23.564 -3.020 0.673  -0.001 C5  A1AYT 5  
A1AYT C6  C6 C 0 1 Y N N N N N -29.253 -10.207 -23.357 -2.958 -0.719 -0.003 C6  A1AYT 6  
A1AYT C7  C7 C 0 1 Y N N N N N -28.338 -12.133 -24.181 -0.649 -0.701 0.001  C7  A1AYT 7  
A1AYT C8  C8 C 0 1 Y N N N N N -27.360 -14.050 -25.000 1.645  -0.696 0.000  C8  A1AYT 8  
A1AYT C9  C9 C 0 1 N N N N N N -26.108 -14.809 -25.318 2.952  -1.447 0.002  C9  A1AYT 9  
A1AYT N1  N1 N 0 1 Y N N N N N -29.751 -13.935 -24.965 0.523  1.374  0.002  N1  A1AYT 10 
A1AYT N2  N2 N 0 1 Y N N N N N -28.163 -10.894 -23.647 -1.813 -1.358 -0.002 N2  A1AYT 11 
A1AYT N3  N3 N 0 1 Y N N N N N -27.210 -12.840 -24.478 0.514  -1.364 0.002  N3  A1AYT 12 
A1AYT H13 H1 H 0 1 N N N N N N -29.866 -16.218 -25.945 3.282  1.618  1.023  H13 A1AYT 13 
A1AYT H11 H2 H 0 1 N N N N N N -28.313 -16.005 -26.823 3.716  0.847  -0.521 H11 A1AYT 14 
A1AYT H12 H3 H 0 1 N N N N N N -28.322 -16.714 -25.172 2.840  2.397  -0.516 H12 A1AYT 15 
A1AYT H4  H4 H 0 1 N N N N N N -31.748 -12.290 -24.270 -1.898 2.486  0.005  H4  A1AYT 16 
A1AYT H5  H5 H 0 1 N N N N N N -31.406 -10.053 -23.302 -3.978 1.171  -0.001 H5  A1AYT 17 
A1AYT H6  H6 H 0 1 N N N N N N -29.129 -9.222  -22.932 -3.877 -1.287 -0.006 H6  A1AYT 18 
A1AYT H93 H7 H 0 1 N N N N N N -25.232 -14.201 -25.050 3.267  -1.625 1.030  H93 A1AYT 19 
A1AYT H91 H8 H 0 1 N N N N N N -26.092 -15.747 -24.744 2.824  -2.400 -0.510 H91 A1AYT 20 
A1AYT H92 H9 H 0 1 N N N N N N -26.081 -15.037 -26.394 3.710  -0.857 -0.513 H92 A1AYT 21 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AYT C1 C2  SING N N 1  
A1AYT C2 N1  DOUB Y N 2  
A1AYT C2 C8  SING Y N 3  
A1AYT N1 C3  SING Y N 4  
A1AYT C3 C4  DOUB Y N 5  
A1AYT C3 C7  SING Y N 6  
A1AYT C4 C5  SING Y N 7  
A1AYT C5 C6  DOUB Y N 8  
A1AYT C6 N2  SING Y N 9  
A1AYT N2 C7  DOUB Y N 10 
A1AYT C7 N3  SING Y N 11 
A1AYT N3 C8  DOUB Y N 12 
A1AYT C8 C9  SING N N 13 
A1AYT C1 H13 SING N N 14 
A1AYT C1 H11 SING N N 15 
A1AYT C1 H12 SING N N 16 
A1AYT C4 H4  SING N N 17 
A1AYT C5 H5  SING N N 18 
A1AYT C6 H6  SING N N 19 
A1AYT C9 H93 SING N N 20 
A1AYT C9 H91 SING N N 21 
A1AYT C9 H92 SING N N 22 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AYT SMILES           ACDLabs              12.01 Cc1nc2cccnc2nc1C                                              
A1AYT InChI            InChI                1.06  "InChI=1S/C9H9N3/c1-6-7(2)12-9-8(11-6)4-3-5-10-9/h3-5H,1-2H3" 
A1AYT InChIKey         InChI                1.06  TYSBLMVKFMRPQF-UHFFFAOYSA-N                                   
A1AYT SMILES_CANONICAL CACTVS               3.385 Cc1nc2cccnc2nc1C                                              
A1AYT SMILES           CACTVS               3.385 Cc1nc2cccnc2nc1C                                              
A1AYT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2c(n1)cccn2)C"                                        
A1AYT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(nc2c(n1)cccn2)C"                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AYT "SYSTEMATIC NAME" ACDLabs              12.01 "2,3-dimethylpyrido[2,3-b]pyrazine" 
A1AYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3-dimethylpyrido[2,3-b]pyrazine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYT "Create component" 2024-07-11 RCSB 
A1AYT "Initial release"  2025-03-26 RCSB 
# 
